2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H28F2N8O3S — CID 170181739

IUPAC2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CNC2=O
InChIInChI=1S/C31H28F2N8O3S/c1-38(31-37-27(24(12-34)45-31)17-2-4-18(32)5-3-17)29-21-10-19(11-22(33)28(21)36-23-13-35-30(44)26(23)29)40-8-6-39(7-9-40)16-25(43)41-14-20(42)15-41/h2-5,10-11,20,42H,6-9,13-16H2,1H3,(H,35,44)
InChIKeyMXXXAXUAIFTSQG-UHFFFAOYSA-N
MW630.68 g/mol
LogP2.84
Rot. Bonds6

About 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181739) has the molecular formula C31H28F2N8O3S and a molecular weight of 630.68 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID170181739
Molecular FormulaC31H28F2N8O3S
Molecular Weight630.68 g/mol
Exact Mass630.20
IUPAC Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CNC2=O
InChIInChI=1S/C31H28F2N8O3S/c1-38(31-37-27(24(12-34)45-31)17-2-4-18(32)5-3-17)29-21-10-19(11-22(33)28(21)36-23-13-35-30(44)26(23)29)40-8-6-39(7-9-40)16-25(43)41-14-20(42)15-41/h2-5,10-11,20,42H,6-9,13-16H2,1H3,(H,35,44)
InChIKeyMXXXAXUAIFTSQG-UHFFFAOYSA-N
XLogP2.84
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.68
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181739) is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CNC2=O.
What is the InChIKey of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is MXXXAXUAIFTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O3S/c1-38(31-37-27(24(12-34)45-31)17-2-4-18(32)5-3-17)29-21-10-19(11-22(33)28(21)36-23-13-35-30(44)26(23)29)40-8-6-39(7-9-40)16-25(43)41-14-20(42)15-41/h2-5,10-11,20,42H,6-9,13-16H2,1H3,(H,35,44).
What are the key properties of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 630.68 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170181739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).